N-[[4-(1-aminocyclopropyl)phenyl]methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

C27H27N5O2 — CID 90280105

IUPACN-[[4-(1-aminocyclopropyl)phenyl]methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESNC1(c2ccc(CNC(=O)c3cnn(Cc4ccc(Cn5ccccc5=O)cc4)c3)cc2)CC1
InChIInChI=1S/C27H27N5O2/c28-27(12-13-27)24-10-8-20(9-11-24)15-29-26(34)23-16-30-32(19-23)18-22-6-4-21(5-7-22)17-31-14-2-1-3-25(31)33/h1-11,14,16,19H,12-13,15,17-18,28H2,(H,29,34)
InChIKeyMTPSFLBOMANTAH-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.02
Rot. Bonds8

About N-[[4-(1-aminocyclopropyl)phenyl]methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

N-[[4-(1-aminocyclopropyl)phenyl]methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 90280105) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[[4-(1-aminocyclopropyl)phenyl]methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(1-aminocyclopropyl)phenyl]methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID90280105
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC NameN-[[4-(1-aminocyclopropyl)phenyl]methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESNC1(c2ccc(CNC(=O)c3cnn(Cc4ccc(Cn5ccccc5=O)cc4)c3)cc2)CC1
InChIInChI=1S/C27H27N5O2/c28-27(12-13-27)24-10-8-20(9-11-24)15-29-26(34)23-16-30-32(19-23)18-22-6-4-21(5-7-22)17-31-14-2-1-3-25(31)33/h1-11,14,16,19H,12-13,15,17-18,28H2,(H,29,34)
InChIKeyMTPSFLBOMANTAH-UHFFFAOYSA-N
XLogP3.02
TPSA94.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.02
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]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[[4-(1-aminocyclopropyl)phenyl]methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 90280105) is N-[[4-(1-aminocyclopropyl)phenyl]methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-(1-aminocyclopropyl)phenyl]methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[[4-(1-aminocyclopropyl)phenyl]methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is NC1(c2ccc(CNC(=O)c3cnn(Cc4ccc(Cn5ccccc5=O)cc4)c3)cc2)CC1.
What is the InChIKey of N-[[4-(1-aminocyclopropyl)phenyl]methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is MTPSFLBOMANTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c28-27(12-13-27)24-10-8-20(9-11-24)15-29-26(34)23-16-30-32(19-23)18-22-6-4-21(5-7-22)17-31-14-2-1-3-25(31)33/h1-11,14,16,19H,12-13,15,17-18,28H2,(H,29,34).
What are the key properties of N-[[4-(1-aminocyclopropyl)phenyl]methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[[4-(1-aminocyclopropyl)phenyl]methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 453.55 g/mol, XLogP of 3.02, 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]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 90280105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).