(4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one

C23H30N6O — CID 135724038

IUPAC(4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2cncnc2)c(C(C)C)c1CCCN1CCCC1
InChIInChI=1S/C23H30N6O/c1-15(2)21-18(7-6-10-29-8-4-5-9-29)16(3)26-20(21)11-19-22(27-28-23(19)30)17-12-24-14-25-13-17/h11-15,26H,4-10H2,1-3H3,(H,28,30)/b19-11+
InChIKeyORZWGAMHUJFVNW-YBFXNURJSA-N
MW406.53 g/mol
LogP3.18
Rot. Bonds7

About (4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one

(4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one (PubChem CID 135724038) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is (4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one
PubChem CID135724038
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name(4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2cncnc2)c(C(C)C)c1CCCN1CCCC1
InChIInChI=1S/C23H30N6O/c1-15(2)21-18(7-6-10-29-8-4-5-9-29)16(3)26-20(21)11-19-22(27-28-23(19)30)17-12-24-14-25-13-17/h11-15,26H,4-10H2,1-3H3,(H,28,30)/b19-11+
InChIKeyORZWGAMHUJFVNW-YBFXNURJSA-N
XLogP3.18
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(2-imidazol-1-ylethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 150501599
2-methyl-5-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 69627381
5-[[3,5-di(propan-2-yl)-1H-pyrrol-2-yl]methylidene]-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 69627595
5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 69627840
4-[2-[[4-[2-(diethylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-1H-pyrazin-3-yl]-1,4-dihydropyrazol-5-one
CID 69660046
4-[2-[[4-[2-(ethylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-1H-pyrazin-3-yl]-1,4-dihydropyrazol-5-one
CID 69660197
4-[2-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-pyrimidin-2-yl-1H-pyrrol-2-yl]methylidene]-1H-pyrazin-3-yl]-1,4-dihydropyrazol-5-one
CID 69660345
4-[[4-(dimethylamino)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-5-pyrimidin-4-ylpyrazolidin-3-one
CID 69661250
5-methyl-3-pyrimidin-5-yl-N-pyrrolidin-1-yl-1H-pyrazole-4-carboxamide
CID 132190924
(4E)-4-[[3,5-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one
CID 135723916
(4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one
CID 135723928
(4Z)-4-[[4-(dimethylamino)-4,5,6,7-tetrahydro-1H-indol-2-yl]methylidene]-3-pyrimidin-2-yl-1H-pyrazol-5-one
CID 135723929

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one?
The IUPAC name of (4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one (CID 135724038) is (4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one?
The canonical SMILES for (4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one is Cc1[nH]c(/C=C2/C(=O)NN=C2c2cncnc2)c(C(C)C)c1CCCN1CCCC1.
What is the InChIKey of (4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one?
The InChIKey is ORZWGAMHUJFVNW-YBFXNURJSA-N. The full InChI is InChI=1S/C23H30N6O/c1-15(2)21-18(7-6-10-29-8-4-5-9-29)16(3)26-20(21)11-19-22(27-28-23(19)30)17-12-24-14-25-13-17/h11-15,26H,4-10H2,1-3H3,(H,28,30)/b19-11+.
What are the key properties of (4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one?
(4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one has a molecular weight of 406.53 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one is sourced from PubChem (CID 135724038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).