(5-methyl-1-phenylpyrazol-4-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone

C22H23N3OS — CID 99903755

IUPAC(5-methyl-1-phenylpyrazol-4-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
SMILESCc1c(C(=O)N2CCS[C@@H](c3ccccc3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C22H23N3OS/c1-17-20(16-23-25(17)19-10-6-3-7-11-19)22(26)24-13-12-21(27-15-14-24)18-8-4-2-5-9-18/h2-11,16,21H,12-15H2,1H3/t21-/m1/s1
InChIKeyKVRPPFPDYKXFDU-OAQYLSRUSA-N
MW377.51 g/mol
LogP4.50
Rot. Bonds3

About (5-methyl-1-phenylpyrazol-4-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone

(5-methyl-1-phenylpyrazol-4-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone (PubChem CID 99903755) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is (5-methyl-1-phenylpyrazol-4-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(5-methyl-1-phenylpyrazol-4-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
PubChem CID99903755
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name(5-methyl-1-phenylpyrazol-4-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
SMILESCc1c(C(=O)N2CCS[C@@H](c3ccccc3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C22H23N3OS/c1-17-20(16-23-25(17)19-10-6-3-7-11-19)22(26)24-13-12-21(27-15-14-24)18-8-4-2-5-9-18/h2-11,16,21H,12-15H2,1H3/t21-/m1/s1
InChIKeyKVRPPFPDYKXFDU-OAQYLSRUSA-N
XLogP4.50
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-methyl-1-phenylpyrazol-4-yl)-(1,3-thiazolidin-3-yl)methanone
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[(3R)-3-aminopyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
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N-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]benzamide
CID 34424786
(2,5-dimethylfuran-3-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903831
(3-methoxypyrrolidin-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 108730568
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 120816830
2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
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(5-methyl-1-phenylpyrazol-4-yl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 90495061
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 90586770
(5-methyl-1-phenylpyrazol-4-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120995115
(3,5-dimethyl-1,2-oxazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 90629477
(1-methyltriazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1-phenylpyrazol-4-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (5-methyl-1-phenylpyrazol-4-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone (CID 99903755) is (5-methyl-1-phenylpyrazol-4-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (5-methyl-1-phenylpyrazol-4-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (5-methyl-1-phenylpyrazol-4-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone is Cc1c(C(=O)N2CCS[C@@H](c3ccccc3)CC2)cnn1-c1ccccc1.
What is the InChIKey of (5-methyl-1-phenylpyrazol-4-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone?
The InChIKey is KVRPPFPDYKXFDU-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-17-20(16-23-25(17)19-10-6-3-7-11-19)22(26)24-13-12-21(27-15-14-24)18-8-4-2-5-9-18/h2-11,16,21H,12-15H2,1H3/t21-/m1/s1.
What are the key properties of (5-methyl-1-phenylpyrazol-4-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone?
(5-methyl-1-phenylpyrazol-4-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone has a molecular weight of 377.51 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1-phenylpyrazol-4-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 99903755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).