3-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyrazolidine-1-carboxamide

C20H16Cl2F3N5O2 — CID 15764777

IUPAC3-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyrazolidine-1-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CC(n2cc(Cl)cn2)C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C20H16Cl2F3N5O2/c21-13-3-1-12(2-4-13)18-17(29-10-14(22)9-26-29)11-30(28-18)19(31)27-15-5-7-16(8-6-15)32-20(23,24)25/h1-10,17-18,28H,11H2,(H,27,31)
InChIKeyGGNQTSDRTQSPDM-UHFFFAOYSA-N
MW486.28 g/mol
LogP5.42
Rot. Bonds4

About 3-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyrazolidine-1-carboxamide

3-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyrazolidine-1-carboxamide (PubChem CID 15764777) has the molecular formula C20H16Cl2F3N5O2 and a molecular weight of 486.28 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyrazolidine-1-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyrazolidine-1-carboxamide
PubChem CID15764777
Molecular FormulaC20H16Cl2F3N5O2
Molecular Weight486.28 g/mol
Exact Mass485.06
IUPAC Name3-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyrazolidine-1-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CC(n2cc(Cl)cn2)C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C20H16Cl2F3N5O2/c21-13-3-1-12(2-4-13)18-17(29-10-14(22)9-26-29)11-30(28-18)19(31)27-15-5-7-16(8-6-15)32-20(23,24)25/h1-10,17-18,28H,11H2,(H,27,31)
InChIKeyGGNQTSDRTQSPDM-UHFFFAOYSA-N
XLogP5.42
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.28
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-Chlorophenyl)methylamino]-5-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one
CID 73507572
5-(4-chloropyrazol-1-yl)-6-(3-cyanophenyl)-N-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazine-2-carboxamide
CID 10184823
5-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-6-[3-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridazine-2-carboxamide
CID 11606605
1-[3-(4-Chloro-2-isopropyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3,4-difluoro-phenyl)-urea
CID 11625940
5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 12056762
5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 12056763
4-(4-cyanopyrazol-1-yl)-5-(4-iodophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 12056767
3-(4-chlorophenyl)-N-[4-[4-(dimethylamino)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide
CID 56983886
3-(4-chlorophenyl)-4-(4-fluorophenyl)-N-(4-phenoxyphenyl)pyrazole-1-carboxamide
CID 57016197
3,4-bis(4-chlorophenyl)-N-[4-(3-fluorophenoxy)phenyl]pyrazole-1-carboxamide
CID 57028500
3,4-bis(4-chlorophenyl)-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-1-carboxamide
CID 57050063
3-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenoxy]phenyl]-4-(4-fluorophenyl)pyrazole-1-carboxamide
CID 57076520

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyrazolidine-1-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyrazolidine-1-carboxamide (CID 15764777) is 3-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyrazolidine-1-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyrazolidine-1-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyrazolidine-1-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)N1CC(n2cc(Cl)cn2)C(c2ccc(Cl)cc2)N1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyrazolidine-1-carboxamide?
The InChIKey is GGNQTSDRTQSPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N5O2/c21-13-3-1-12(2-4-13)18-17(29-10-14(22)9-26-29)11-30(28-18)19(31)27-15-5-7-16(8-6-15)32-20(23,24)25/h1-10,17-18,28H,11H2,(H,27,31).
What are the key properties of 3-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyrazolidine-1-carboxamide?
3-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyrazolidine-1-carboxamide has a molecular weight of 486.28 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyrazolidine-1-carboxamide is sourced from PubChem (CID 15764777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).