1-[2-chloro-4-[2-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

C24H21ClF3N3OS — CID 169069600

IUPAC1-[2-chloro-4-[2-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2sc(Cl)cc2C(c2ccccc2-c2cn(CC3CC3)nc2C(F)(F)F)C1
InChIInChI=1S/C24H21ClF3N3OS/c1-2-22(32)30-11-18(17-9-21(25)33-20(17)13-30)15-5-3-4-6-16(15)19-12-31(10-14-7-8-14)29-23(19)24(26,27)28/h2-6,9,12,14,18H,1,7-8,10-11,13H2
InChIKeyGSNQNUOIGMTCCE-UHFFFAOYSA-N
MW491.97 g/mol
LogP6.35
Rot. Bonds5

About 1-[2-chloro-4-[2-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one

1-[2-chloro-4-[2-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 169069600) has the molecular formula C24H21ClF3N3OS and a molecular weight of 491.97 g/mol. Its IUPAC name is 1-[2-chloro-4-[2-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-chloro-4-[2-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
PubChem CID169069600
Molecular FormulaC24H21ClF3N3OS
Molecular Weight491.97 g/mol
Exact Mass491.10
IUPAC Name1-[2-chloro-4-[2-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2sc(Cl)cc2C(c2ccccc2-c2cn(CC3CC3)nc2C(F)(F)F)C1
InChIInChI=1S/C24H21ClF3N3OS/c1-2-22(32)30-11-18(17-9-21(25)33-20(17)13-30)15-5-3-4-6-16(15)19-12-31(10-14-7-8-14)29-23(19)24(26,27)28/h2-6,9,12,14,18H,1,7-8,10-11,13H2
InChIKeyGSNQNUOIGMTCCE-UHFFFAOYSA-N
XLogP6.35
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.97
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-chloro-4-[2-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[2-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-chloro-4-[2-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 169069600) is 1-[2-chloro-4-[2-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-chloro-4-[2-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-chloro-4-[2-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1Cc2sc(Cl)cc2C(c2ccccc2-c2cn(CC3CC3)nc2C(F)(F)F)C1.
What is the InChIKey of 1-[2-chloro-4-[2-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The InChIKey is GSNQNUOIGMTCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3OS/c1-2-22(32)30-11-18(17-9-21(25)33-20(17)13-30)15-5-3-4-6-16(15)19-12-31(10-14-7-8-14)29-23(19)24(26,27)28/h2-6,9,12,14,18H,1,7-8,10-11,13H2.
What are the key properties of 1-[2-chloro-4-[2-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one?
1-[2-chloro-4-[2-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 491.97 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[2-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 169069600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).