2-[1-[(3-phenylpyrazolidin-4-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

C20H25N7 — CID 78084607

IUPAC2-[1-[(3-phenylpyrazolidin-4-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESc1ccc(C2NNCC2Cn2ccnc2-c2cc3n(n2)CCCNC3)cc1
InChIInChI=1S/C20H25N7/c1-2-5-15(6-3-1)19-16(12-23-24-19)14-26-10-8-22-20(26)18-11-17-13-21-7-4-9-27(17)25-18/h1-3,5-6,8,10-11,16,19,21,23-24H,4,7,9,12-14H2
InChIKeyJBIPJFYYXLQQBR-UHFFFAOYSA-N
MW363.47 g/mol
LogP1.71
Rot. Bonds4

About 2-[1-[(3-phenylpyrazolidin-4-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

2-[1-[(3-phenylpyrazolidin-4-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (PubChem CID 78084607) has the molecular formula C20H25N7 and a molecular weight of 363.47 g/mol. Its IUPAC name is 2-[1-[(3-phenylpyrazolidin-4-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name2-[1-[(3-phenylpyrazolidin-4-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
PubChem CID78084607
Molecular FormulaC20H25N7
Molecular Weight363.47 g/mol
Exact Mass363.22
IUPAC Name2-[1-[(3-phenylpyrazolidin-4-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESc1ccc(C2NNCC2Cn2ccnc2-c2cc3n(n2)CCCNC3)cc1
InChIInChI=1S/C20H25N7/c1-2-5-15(6-3-1)19-16(12-23-24-19)14-26-10-8-22-20(26)18-11-17-13-21-7-4-9-27(17)25-18/h1-3,5-6,8,10-11,16,19,21,23-24H,4,7,9,12-14H2
InChIKeyJBIPJFYYXLQQBR-UHFFFAOYSA-N
XLogP1.71
TPSA71.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 95897586
2-[1-[(2-pyrazol-1-ylphenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride
CID 154894352
2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 70768659
4-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]phenol
CID 56910784
N,N-dimethyl-1-(2-methylphenyl)-2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]ethanamine;dihydrochloride
CID 154895189
5-benzyl-3-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
CID 154893561
(2S)-4-phenyl-2-[[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]methyl]morpholine
CID 95867093
2-[1-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride
CID 154893169
2-[1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 56894413
(2R)-1-phenoxy-3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]propan-2-ol
CID 95889436
2-[1-[2-(oxolan-3-yl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride
CID 154893996
2-[1-[2-(4-methylpiperazin-1-yl)propyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 56910958

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-phenylpyrazolidin-4-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 2-[1-[(3-phenylpyrazolidin-4-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (CID 78084607) is 2-[1-[(3-phenylpyrazolidin-4-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 2-[1-[(3-phenylpyrazolidin-4-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 2-[1-[(3-phenylpyrazolidin-4-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is c1ccc(C2NNCC2Cn2ccnc2-c2cc3n(n2)CCCNC3)cc1.
What is the InChIKey of 2-[1-[(3-phenylpyrazolidin-4-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The InChIKey is JBIPJFYYXLQQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7/c1-2-5-15(6-3-1)19-16(12-23-24-19)14-26-10-8-22-20(26)18-11-17-13-21-7-4-9-27(17)25-18/h1-3,5-6,8,10-11,16,19,21,23-24H,4,7,9,12-14H2.
What are the key properties of 2-[1-[(3-phenylpyrazolidin-4-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
2-[1-[(3-phenylpyrazolidin-4-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine has a molecular weight of 363.47 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-phenylpyrazolidin-4-yl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 78084607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).