N-[[4-(1-aminocyclopropyl)phenyl]methyl]-3-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-4-carboxamide

C27H32N6O — CID 134128259

IUPACN-[[4-(1-aminocyclopropyl)phenyl]methyl]-3-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(CN3N=CC(C(=O)NCc4ccc(C5(N)CC5)cc4)C3C)cc2)c1
InChIInChI=1S/C27H32N6O/c1-19-13-30-32(16-19)17-22-3-5-23(6-4-22)18-33-20(2)25(15-31-33)26(34)29-14-21-7-9-24(10-8-21)27(28)11-12-27/h3-10,13,15-16,20,25H,11-12,14,17-18,28H2,1-2H3,(H,29,34)
InChIKeyLDEAUWUKTOVHRU-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.31
Rot. Bonds8

About N-[[4-(1-aminocyclopropyl)phenyl]methyl]-3-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-4-carboxamide

N-[[4-(1-aminocyclopropyl)phenyl]methyl]-3-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-4-carboxamide (PubChem CID 134128259) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[[4-(1-aminocyclopropyl)phenyl]methyl]-3-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(1-aminocyclopropyl)phenyl]methyl]-3-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-4-carboxamide
PubChem CID134128259
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC NameN-[[4-(1-aminocyclopropyl)phenyl]methyl]-3-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(CN3N=CC(C(=O)NCc4ccc(C5(N)CC5)cc4)C3C)cc2)c1
InChIInChI=1S/C27H32N6O/c1-19-13-30-32(16-19)17-22-3-5-23(6-4-22)18-33-20(2)25(15-31-33)26(34)29-14-21-7-9-24(10-8-21)27(28)11-12-27/h3-10,13,15-16,20,25H,11-12,14,17-18,28H2,1-2H3,(H,29,34)
InChIKeyLDEAUWUKTOVHRU-UHFFFAOYSA-N
XLogP3.31
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-aminocyclopropyl)phenyl]methyl]-3-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-4-carboxamide?
The IUPAC name of N-[[4-(1-aminocyclopropyl)phenyl]methyl]-3-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-4-carboxamide (CID 134128259) is N-[[4-(1-aminocyclopropyl)phenyl]methyl]-3-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-(1-aminocyclopropyl)phenyl]methyl]-3-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-4-carboxamide?
The canonical SMILES for N-[[4-(1-aminocyclopropyl)phenyl]methyl]-3-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-4-carboxamide is Cc1cnn(Cc2ccc(CN3N=CC(C(=O)NCc4ccc(C5(N)CC5)cc4)C3C)cc2)c1.
What is the InChIKey of N-[[4-(1-aminocyclopropyl)phenyl]methyl]-3-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-4-carboxamide?
The InChIKey is LDEAUWUKTOVHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O/c1-19-13-30-32(16-19)17-22-3-5-23(6-4-22)18-33-20(2)25(15-31-33)26(34)29-14-21-7-9-24(10-8-21)27(28)11-12-27/h3-10,13,15-16,20,25H,11-12,14,17-18,28H2,1-2H3,(H,29,34).
What are the key properties of N-[[4-(1-aminocyclopropyl)phenyl]methyl]-3-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-4-carboxamide?
N-[[4-(1-aminocyclopropyl)phenyl]methyl]-3-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-4-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-aminocyclopropyl)phenyl]methyl]-3-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-4-carboxamide is sourced from PubChem (CID 134128259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).