1-[5-fluoro-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperazin-1-yl]pyrimidin-4-yl]pyrazole-4-carboxamide

C22H22FN9O2 — CID 166859661

IUPAC1-[5-fluoro-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperazin-1-yl]pyrimidin-4-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(-c2nc(N3CCN(C(=O)N4N=CCC4c4ccccc4)CC3)ncc2F)c1
InChIInChI=1S/C22H22FN9O2/c23-17-13-25-21(28-20(17)31-14-16(12-27-31)19(24)33)29-8-10-30(11-9-29)22(34)32-18(6-7-26-32)15-4-2-1-3-5-15/h1-5,7,12-14,18H,6,8-11H2,(H2,24,33)
InChIKeyDIHCQBLGBHJBFW-UHFFFAOYSA-N
MW463.48 g/mol
LogP1.58
Rot. Bonds4

About 1-[5-fluoro-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperazin-1-yl]pyrimidin-4-yl]pyrazole-4-carboxamide

1-[5-fluoro-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperazin-1-yl]pyrimidin-4-yl]pyrazole-4-carboxamide (PubChem CID 166859661) has the molecular formula C22H22FN9O2 and a molecular weight of 463.48 g/mol. Its IUPAC name is 1-[5-fluoro-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperazin-1-yl]pyrimidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[5-fluoro-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperazin-1-yl]pyrimidin-4-yl]pyrazole-4-carboxamide
PubChem CID166859661
Molecular FormulaC22H22FN9O2
Molecular Weight463.48 g/mol
Exact Mass463.19
IUPAC Name1-[5-fluoro-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperazin-1-yl]pyrimidin-4-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(-c2nc(N3CCN(C(=O)N4N=CCC4c4ccccc4)CC3)ncc2F)c1
InChIInChI=1S/C22H22FN9O2/c23-17-13-25-21(28-20(17)31-14-16(12-27-31)19(24)33)29-8-10-30(11-9-29)22(34)32-18(6-7-26-32)15-4-2-1-3-5-15/h1-5,7,12-14,18H,6,8-11H2,(H2,24,33)
InChIKeyDIHCQBLGBHJBFW-UHFFFAOYSA-N
XLogP1.58
TPSA125.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[4-[(3S)-3-(3-cyanophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]pyrazole-4-carboxamide
CID 166859812
1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]pyrazole-4-carbonitrile
CID 167435897
3-[2-[4-[4-(3-chloro-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
CID 175393860
3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(3-isocyanopyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
CID 168824059
3-fluoro-5-[(3S)-2-[4-[5-fluoro-4-(5-methylpyrazol-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
CID 166859392
[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-[4-[4-[5-(trifluoromethyl)tetrazol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 166859654
[4-[5-fluoro-4-(5-iodo-2H-triazol-4-yl)pyrimidin-2-yl]piperazin-1-yl]-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 168862204
azetidin-1-yl-[2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]methanone
CID 166860427
N-[1-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 166859153
N-[1-[2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 168824023
[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-piperidin-1-ylmethanone
CID 166860965
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1-ethylpyrazol-4-yl)-5-fluoropyrimidin-2-yl]piperazin-1-yl]methanone
CID 166859385

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperazin-1-yl]pyrimidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-[5-fluoro-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperazin-1-yl]pyrimidin-4-yl]pyrazole-4-carboxamide (CID 166859661) is 1-[5-fluoro-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperazin-1-yl]pyrimidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[5-fluoro-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperazin-1-yl]pyrimidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[5-fluoro-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperazin-1-yl]pyrimidin-4-yl]pyrazole-4-carboxamide is NC(=O)c1cnn(-c2nc(N3CCN(C(=O)N4N=CCC4c4ccccc4)CC3)ncc2F)c1.
What is the InChIKey of 1-[5-fluoro-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperazin-1-yl]pyrimidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is DIHCQBLGBHJBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN9O2/c23-17-13-25-21(28-20(17)31-14-16(12-27-31)19(24)33)29-8-10-30(11-9-29)22(34)32-18(6-7-26-32)15-4-2-1-3-5-15/h1-5,7,12-14,18H,6,8-11H2,(H2,24,33).
What are the key properties of 1-[5-fluoro-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperazin-1-yl]pyrimidin-4-yl]pyrazole-4-carboxamide?
1-[5-fluoro-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperazin-1-yl]pyrimidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 463.48 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperazin-1-yl]pyrimidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 166859661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).