[1-(4-methoxyphenyl)-3-phenylpyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone

C27H33N5O2 — CID 162645339

IUPAC[1-(4-methoxyphenyl)-3-phenylpyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
SMILESCOc1ccc(-n2cc(C(=O)N3CCN(CCN4CCCC4)CC3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C27H33N5O2/c1-34-24-11-9-23(10-12-24)32-21-25(26(28-32)22-7-3-2-4-8-22)27(33)31-19-17-30(18-20-31)16-15-29-13-5-6-14-29/h2-4,7-12,21H,5-6,13-20H2,1H3
InChIKeyMSMKPLXOMGCXNA-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.40
Rot. Bonds7

About [1-(4-methoxyphenyl)-3-phenylpyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone

[1-(4-methoxyphenyl)-3-phenylpyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (PubChem CID 162645339) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-3-phenylpyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-3-phenylpyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
PubChem CID162645339
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name[1-(4-methoxyphenyl)-3-phenylpyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
SMILESCOc1ccc(-n2cc(C(=O)N3CCN(CCN4CCCC4)CC3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C27H33N5O2/c1-34-24-11-9-23(10-12-24)32-21-25(26(28-32)22-7-3-2-4-8-22)27(33)31-19-17-30(18-20-31)16-15-29-13-5-6-14-29/h2-4,7-12,21H,5-6,13-20H2,1H3
InChIKeyMSMKPLXOMGCXNA-UHFFFAOYSA-N
XLogP3.40
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-3-phenylpyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(4-methoxyphenyl)-3-phenylpyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (CID 162645339) is [1-(4-methoxyphenyl)-3-phenylpyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-methoxyphenyl)-3-phenylpyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-methoxyphenyl)-3-phenylpyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is COc1ccc(-n2cc(C(=O)N3CCN(CCN4CCCC4)CC3)c(-c3ccccc3)n2)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-3-phenylpyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The InChIKey is MSMKPLXOMGCXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-34-24-11-9-23(10-12-24)32-21-25(26(28-32)22-7-3-2-4-8-22)27(33)31-19-17-30(18-20-31)16-15-29-13-5-6-14-29/h2-4,7-12,21H,5-6,13-20H2,1H3.
What are the key properties of [1-(4-methoxyphenyl)-3-phenylpyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
[1-(4-methoxyphenyl)-3-phenylpyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone has a molecular weight of 459.59 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-3-phenylpyrazol-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 162645339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).