1-[3-[2-(4-fluorophenyl)-4-(1H-pyrazol-5-yl)pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one

C20H18FN5O — CID 168965048

IUPAC1-[3-[2-(4-fluorophenyl)-4-(1H-pyrazol-5-yl)pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2cnc(-c3ccc(F)cc3)nc2-c2ccn[nH]2)C1
InChIInChI=1S/C20H18FN5O/c1-2-18(27)26-10-8-14(12-26)16-11-22-20(13-3-5-15(21)6-4-13)24-19(16)17-7-9-23-25-17/h2-7,9,11,14H,1,8,10,12H2,(H,23,25)
InChIKeyUFSUKGMVRMCYOB-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.17
Rot. Bonds4

About 1-[3-[2-(4-fluorophenyl)-4-(1H-pyrazol-5-yl)pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[2-(4-fluorophenyl)-4-(1H-pyrazol-5-yl)pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 168965048) has the molecular formula C20H18FN5O and a molecular weight of 363.40 g/mol. Its IUPAC name is 1-[3-[2-(4-fluorophenyl)-4-(1H-pyrazol-5-yl)pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[2-(4-fluorophenyl)-4-(1H-pyrazol-5-yl)pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID168965048
Molecular FormulaC20H18FN5O
Molecular Weight363.40 g/mol
Exact Mass363.15
IUPAC Name1-[3-[2-(4-fluorophenyl)-4-(1H-pyrazol-5-yl)pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2cnc(-c3ccc(F)cc3)nc2-c2ccn[nH]2)C1
InChIInChI=1S/C20H18FN5O/c1-2-18(27)26-10-8-14(12-26)16-11-22-20(13-3-5-15(21)6-4-13)24-19(16)17-7-9-23-25-17/h2-7,9,11,14H,1,8,10,12H2,(H,23,25)
InChIKeyUFSUKGMVRMCYOB-UHFFFAOYSA-N
XLogP3.17
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(3-methyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-~{N}-(3-fluorophenyl)ethanamide
CID 162540425
(7R)-2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-7H-pteridin-6-one
CID 53261848
9-(4,6-dimethylpyrimidin-2-yl)-2-[(4-phenyl-1H-pyrazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 67289227
N-[3-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 162668677
6-[4-[1-[2-(dimethylamino)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
CID 71516767
1-[3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]urea
CID 89535986
1-[3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[[(3S)-1-methylpyrrolidin-3-yl]methyl]urea
CID 92044693
(6R)-9-fluoro-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
CID 137458870
US11142525, Example 22
CID 146593069
2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-6-(1H-pyrazol-5-yl)pyrazine
CID 165414963
N-(4-(4-(2-(cyclopentylamino)pyrimidin-4-yl)-1H-pyrazol-3-yl)cyclohexyl)acetamide
CID 44591769
N-(2-(1H-pyrazol-3-yl)-3,4''-bipyridin-6-yl)cyclopropanecarboxamide
CID 46880472

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-fluorophenyl)-4-(1H-pyrazol-5-yl)pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[2-(4-fluorophenyl)-4-(1H-pyrazol-5-yl)pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 168965048) is 1-[3-[2-(4-fluorophenyl)-4-(1H-pyrazol-5-yl)pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[2-(4-fluorophenyl)-4-(1H-pyrazol-5-yl)pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[2-(4-fluorophenyl)-4-(1H-pyrazol-5-yl)pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2cnc(-c3ccc(F)cc3)nc2-c2ccn[nH]2)C1.
What is the InChIKey of 1-[3-[2-(4-fluorophenyl)-4-(1H-pyrazol-5-yl)pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is UFSUKGMVRMCYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O/c1-2-18(27)26-10-8-14(12-26)16-11-22-20(13-3-5-15(21)6-4-13)24-19(16)17-7-9-23-25-17/h2-7,9,11,14H,1,8,10,12H2,(H,23,25).
What are the key properties of 1-[3-[2-(4-fluorophenyl)-4-(1H-pyrazol-5-yl)pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[2-(4-fluorophenyl)-4-(1H-pyrazol-5-yl)pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 363.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-fluorophenyl)-4-(1H-pyrazol-5-yl)pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 168965048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).