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

C27H29N5O — CID 70802467

IUPAC4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(c2ccc(-c3cnn(C)c3)cc2)CC1)c1cccc2ccccc12
InChIInChI=1S/C27H29N5O/c1-20(25-9-5-7-22-6-3-4-8-26(22)25)29-27(33)32-16-14-31(15-17-32)24-12-10-21(11-13-24)23-18-28-30(2)19-23/h3-13,18-20H,14-17H2,1-2H3,(H,29,33)/t20-/m0/s1
InChIKeyDOYOBZZNMFEEQU-FQEVSTJZSA-N
MW439.56 g/mol
LogP4.83
Rot. Bonds4

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

4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide (PubChem CID 70802467) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide
PubChem CID70802467
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(c2ccc(-c3cnn(C)c3)cc2)CC1)c1cccc2ccccc12
InChIInChI=1S/C27H29N5O/c1-20(25-9-5-7-22-6-3-4-8-26(22)25)29-27(33)32-16-14-31(15-17-32)24-12-10-21(11-13-24)23-18-28-30(2)19-23/h3-13,18-20H,14-17H2,1-2H3,(H,29,33)/t20-/m0/s1
InChIKeyDOYOBZZNMFEEQU-FQEVSTJZSA-N
XLogP4.83
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-fluoro-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide
CID 70802443
4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide
CID 118728945
N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
CID 90809930
N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-(4-hydroxyphenyl)piperazine-1-carboxamide
CID 94173692
ethyl 5-chloro-6-[4-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 68913400
N-[(1R)-2,2-dimethyl-1-(2-methylphenyl)propyl]-4-(1-methylpyrazol-4-yl)piperazine-1-carboxamide
CID 96563116
[(1R)-1-naphthalen-1-ylethyl]-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium
CID 9348920
N-[1-(2-bromophenyl)ethyl]-4-(3-hydroxyphenyl)piperazine-1-carboxamide
CID 112806249
N-[2-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]naphthalene-1-carboxamide
CID 154576814
3-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]piperazin-1-yl]propanoic acid
CID 165116122
N-(1-ethylsulfonylpropan-2-yl)-4-(1-methylpyrazol-4-yl)piperazine-1-carboxamide
CID 126793104
4-(4-methoxyphenyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988796

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide (CID 70802467) is 4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide is C[C@H](NC(=O)N1CCN(c2ccc(-c3cnn(C)c3)cc2)CC1)c1cccc2ccccc12.
What is the InChIKey of 4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide?
The InChIKey is DOYOBZZNMFEEQU-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H29N5O/c1-20(25-9-5-7-22-6-3-4-8-26(22)25)29-27(33)32-16-14-31(15-17-32)24-12-10-21(11-13-24)23-18-28-30(2)19-23/h3-13,18-20H,14-17H2,1-2H3,(H,29,33)/t20-/m0/s1.
What are the key properties of 4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide?
4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide is sourced from PubChem (CID 70802467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).