1-(cyclopropylmethyl)-N-[(Z)-3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-1-(methylideneamino)-3-methyliminoprop-1-enyl]-3-(4-fluorophenyl)-4-methylpyrazol-5-amine

C24H27FN8 — CID 146396526

IUPAC1-(cyclopropylmethyl)-N-[(Z)-3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-1-(methylideneamino)-3-methyliminoprop-1-enyl]-3-(4-fluorophenyl)-4-methylpyrazol-5-amine
SMILESC=N/C(=C\C(=N/C)n1ncc2c1CNC2)Nc1c(C)c(-c2ccc(F)cc2)nn1CC1CC1
InChIInChI=1S/C24H27FN8/c1-15-23(17-6-8-19(25)9-7-17)31-32(14-16-4-5-16)24(15)30-21(26-2)10-22(27-3)33-20-13-28-11-18(20)12-29-33/h6-10,12,16,28,30H,2,4-5,11,13-14H2,1,3H3/b21-10+,27-22+
InChIKeyFLGBXHMHLKDHDW-CRIARRTPSA-N
MW446.53 g/mol
LogP3.74
Rot. Bonds7

About 1-(cyclopropylmethyl)-N-[(Z)-3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-1-(methylideneamino)-3-methyliminoprop-1-enyl]-3-(4-fluorophenyl)-4-methylpyrazol-5-amine

1-(cyclopropylmethyl)-N-[(Z)-3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-1-(methylideneamino)-3-methyliminoprop-1-enyl]-3-(4-fluorophenyl)-4-methylpyrazol-5-amine (PubChem CID 146396526) has the molecular formula C24H27FN8 and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-N-[(Z)-3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-1-(methylideneamino)-3-methyliminoprop-1-enyl]-3-(4-fluorophenyl)-4-methylpyrazol-5-amine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-N-[(Z)-3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-1-(methylideneamino)-3-methyliminoprop-1-enyl]-3-(4-fluorophenyl)-4-methylpyrazol-5-amine
PubChem CID146396526
Molecular FormulaC24H27FN8
Molecular Weight446.53 g/mol
Exact Mass446.23
IUPAC Name1-(cyclopropylmethyl)-N-[(Z)-3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-1-(methylideneamino)-3-methyliminoprop-1-enyl]-3-(4-fluorophenyl)-4-methylpyrazol-5-amine
SMILESC=N/C(=C\C(=N/C)n1ncc2c1CNC2)Nc1c(C)c(-c2ccc(F)cc2)nn1CC1CC1
InChIInChI=1S/C24H27FN8/c1-15-23(17-6-8-19(25)9-7-17)31-32(14-16-4-5-16)24(15)30-21(26-2)10-22(27-3)33-20-13-28-11-18(20)12-29-33/h6-10,12,16,28,30H,2,4-5,11,13-14H2,1,3H3/b21-10+,27-22+
InChIKeyFLGBXHMHLKDHDW-CRIARRTPSA-N
XLogP3.74
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-N,6-dimethylpyrimidin-4-amine
CID 56753695
N-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]-6-(5-propyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)pyrimidin-4-amine
CID 134440508
N-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]-6-(5-propyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)pyrimidin-4-amine
CID 134440900
4-[[(1-benzylpyrazol-4-yl)methylamino]methyl]-N,N,1,3-tetramethylpyrazol-5-amine
CID 53557317
1-[(4-Fluorophenyl)methyl]-5-(6-methylpyridazin-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole
CID 56756519
1-(4-fluorobenzyl)-5-(1-phenyl-1H-tetrazol-5-yl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole
CID 56700665
6-(3-fluorophenyl)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyridazin-3-amine
CID 71871445
N-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-N'-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]urea
CID 118795762
2-(4-fluorophenyl)-2,3-dihydro-1H-imidazo[1,2-b]pyrazole
CID 164510757
1-[(3S)-1-cyano-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[1,4-dimethyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea
CID 122598155
1-[(3R,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355142
1-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355164

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-N-[(Z)-3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-1-(methylideneamino)-3-methyliminoprop-1-enyl]-3-(4-fluorophenyl)-4-methylpyrazol-5-amine?
The IUPAC name of 1-(cyclopropylmethyl)-N-[(Z)-3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-1-(methylideneamino)-3-methyliminoprop-1-enyl]-3-(4-fluorophenyl)-4-methylpyrazol-5-amine (CID 146396526) is 1-(cyclopropylmethyl)-N-[(Z)-3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-1-(methylideneamino)-3-methyliminoprop-1-enyl]-3-(4-fluorophenyl)-4-methylpyrazol-5-amine.
What is the SMILES notation for 1-(cyclopropylmethyl)-N-[(Z)-3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-1-(methylideneamino)-3-methyliminoprop-1-enyl]-3-(4-fluorophenyl)-4-methylpyrazol-5-amine?
The canonical SMILES for 1-(cyclopropylmethyl)-N-[(Z)-3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-1-(methylideneamino)-3-methyliminoprop-1-enyl]-3-(4-fluorophenyl)-4-methylpyrazol-5-amine is C=N/C(=C\C(=N/C)n1ncc2c1CNC2)Nc1c(C)c(-c2ccc(F)cc2)nn1CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-N-[(Z)-3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-1-(methylideneamino)-3-methyliminoprop-1-enyl]-3-(4-fluorophenyl)-4-methylpyrazol-5-amine?
The InChIKey is FLGBXHMHLKDHDW-CRIARRTPSA-N. The full InChI is InChI=1S/C24H27FN8/c1-15-23(17-6-8-19(25)9-7-17)31-32(14-16-4-5-16)24(15)30-21(26-2)10-22(27-3)33-20-13-28-11-18(20)12-29-33/h6-10,12,16,28,30H,2,4-5,11,13-14H2,1,3H3/b21-10+,27-22+.
What are the key properties of 1-(cyclopropylmethyl)-N-[(Z)-3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-1-(methylideneamino)-3-methyliminoprop-1-enyl]-3-(4-fluorophenyl)-4-methylpyrazol-5-amine?
1-(cyclopropylmethyl)-N-[(Z)-3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-1-(methylideneamino)-3-methyliminoprop-1-enyl]-3-(4-fluorophenyl)-4-methylpyrazol-5-amine has a molecular weight of 446.53 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-N-[(Z)-3-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)-1-(methylideneamino)-3-methyliminoprop-1-enyl]-3-(4-fluorophenyl)-4-methylpyrazol-5-amine is sourced from PubChem (CID 146396526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).