4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide

C28H31N5O2 — CID 70802548

IUPAC4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide
SMILESCOc1cc(N2CCN(C(=O)N[C@@H](C)c3cccc4ccccc34)CC2)ccc1-c1cnn(C)c1
InChIInChI=1S/C28H31N5O2/c1-20(24-10-6-8-21-7-4-5-9-25(21)24)30-28(34)33-15-13-32(14-16-33)23-11-12-26(27(17-23)35-3)22-18-29-31(2)19-22/h4-12,17-20H,13-16H2,1-3H3,(H,30,34)/t20-/m0/s1
InChIKeyRPVBIUOLDCAODY-FQEVSTJZSA-N
MW469.59 g/mol
LogP4.84
Rot. Bonds5

About 4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide

4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide (PubChem CID 70802548) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide
PubChem CID70802548
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide
SMILESCOc1cc(N2CCN(C(=O)N[C@@H](C)c3cccc4ccccc34)CC2)ccc1-c1cnn(C)c1
InChIInChI=1S/C28H31N5O2/c1-20(24-10-6-8-21-7-4-5-9-25(21)24)30-28(34)33-15-13-32(14-16-33)23-11-12-26(27(17-23)35-3)22-18-29-31(2)19-22/h4-12,17-20H,13-16H2,1-3H3,(H,30,34)/t20-/m0/s1
InChIKeyRPVBIUOLDCAODY-FQEVSTJZSA-N
XLogP4.84
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide?
The IUPAC name of 4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide (CID 70802548) is 4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide is COc1cc(N2CCN(C(=O)N[C@@H](C)c3cccc4ccccc34)CC2)ccc1-c1cnn(C)c1.
What is the InChIKey of 4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide?
The InChIKey is RPVBIUOLDCAODY-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-20(24-10-6-8-21-7-4-5-9-25(21)24)30-28(34)33-15-13-32(14-16-33)23-11-12-26(27(17-23)35-3)22-18-29-31(2)19-22/h4-12,17-20H,13-16H2,1-3H3,(H,30,34)/t20-/m0/s1.
What are the key properties of 4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide?
4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide is sourced from PubChem (CID 70802548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).