N-[4-amino-1-(4-methylphenyl)pyrazol-3-yl]-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxamide

C25H28N6O2 — CID 135209270

IUPACN-[4-amino-1-(4-methylphenyl)pyrazol-3-yl]-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxamide
SMILESCc1ccc(-n2cc(N)c(NC(=O)N3CCN(C(=O)[C@@H]4C[C@H]4c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C25H28N6O2/c1-17-7-9-19(10-8-17)31-16-22(26)23(28-31)27-25(33)30-13-11-29(12-14-30)24(32)21-15-20(21)18-5-3-2-4-6-18/h2-10,16,20-21H,11-15,26H2,1H3,(H,27,28,33)/t20-,21+/m0/s1
InChIKeyKJXZCMJEPRVKBD-LEWJYISDSA-N
MW444.54 g/mol
LogP3.24
Rot. Bonds4

About N-[4-amino-1-(4-methylphenyl)pyrazol-3-yl]-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxamide

N-[4-amino-1-(4-methylphenyl)pyrazol-3-yl]-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxamide (PubChem CID 135209270) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[4-amino-1-(4-methylphenyl)pyrazol-3-yl]-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-amino-1-(4-methylphenyl)pyrazol-3-yl]-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxamide
PubChem CID135209270
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC NameN-[4-amino-1-(4-methylphenyl)pyrazol-3-yl]-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxamide
SMILESCc1ccc(-n2cc(N)c(NC(=O)N3CCN(C(=O)[C@@H]4C[C@H]4c4ccccc4)CC3)n2)cc1
InChIInChI=1S/C25H28N6O2/c1-17-7-9-19(10-8-17)31-16-22(26)23(28-31)27-25(33)30-13-11-29(12-14-30)24(32)21-15-20(21)18-5-3-2-4-6-18/h2-10,16,20-21H,11-15,26H2,1H3,(H,27,28,33)/t20-,21+/m0/s1
InChIKeyKJXZCMJEPRVKBD-LEWJYISDSA-N
XLogP3.24
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-(4-methylphenyl)pyrazol-3-yl]-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxamide?
The IUPAC name of N-[4-amino-1-(4-methylphenyl)pyrazol-3-yl]-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxamide (CID 135209270) is N-[4-amino-1-(4-methylphenyl)pyrazol-3-yl]-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[4-amino-1-(4-methylphenyl)pyrazol-3-yl]-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxamide?
The canonical SMILES for N-[4-amino-1-(4-methylphenyl)pyrazol-3-yl]-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxamide is Cc1ccc(-n2cc(N)c(NC(=O)N3CCN(C(=O)[C@@H]4C[C@H]4c4ccccc4)CC3)n2)cc1.
What is the InChIKey of N-[4-amino-1-(4-methylphenyl)pyrazol-3-yl]-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxamide?
The InChIKey is KJXZCMJEPRVKBD-LEWJYISDSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-17-7-9-19(10-8-17)31-16-22(26)23(28-31)27-25(33)30-13-11-29(12-14-30)24(32)21-15-20(21)18-5-3-2-4-6-18/h2-10,16,20-21H,11-15,26H2,1H3,(H,27,28,33)/t20-,21+/m0/s1.
What are the key properties of N-[4-amino-1-(4-methylphenyl)pyrazol-3-yl]-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxamide?
N-[4-amino-1-(4-methylphenyl)pyrazol-3-yl]-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-1-(4-methylphenyl)pyrazol-3-yl]-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 135209270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).