1-[2-[(3S)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea

C21H22ClFN4O2 — CID 93129586

IUPAC1-[2-[(3S)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea
SMILESCCCNC(=O)NCC(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1ccccc1F
InChIInChI=1S/C21H22ClFN4O2/c1-2-11-24-21(29)25-13-20(28)27-19(15-8-4-6-10-17(15)23)12-18(26-27)14-7-3-5-9-16(14)22/h3-10,19H,2,11-13H2,1H3,(H2,24,25,29)/t19-/m0/s1
InChIKeyOWNMMKXGJIQUNF-IBGZPJMESA-N
MW416.88 g/mol
LogP3.87
Rot. Bonds6

About 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea

1-[2-[(3S)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea (PubChem CID 93129586) has the molecular formula C21H22ClFN4O2 and a molecular weight of 416.88 g/mol. Its IUPAC name is 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea.

Molecular Properties

Compound Name1-[2-[(3S)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea
PubChem CID93129586
Molecular FormulaC21H22ClFN4O2
Molecular Weight416.88 g/mol
Exact Mass416.14
IUPAC Name1-[2-[(3S)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea
SMILESCCCNC(=O)NCC(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1ccccc1F
InChIInChI=1S/C21H22ClFN4O2/c1-2-11-24-21(29)25-13-20(28)27-19(15-8-4-6-10-17(15)23)12-18(26-27)14-7-3-5-9-16(14)22/h3-10,19H,2,11-13H2,1H3,(H2,24,25,29)/t19-/m0/s1
InChIKeyOWNMMKXGJIQUNF-IBGZPJMESA-N
XLogP3.87
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea?
The IUPAC name of 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea (CID 93129586) is 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea.
What is the SMILES notation for 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea?
The canonical SMILES for 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea is CCCNC(=O)NCC(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1ccccc1F.
What is the InChIKey of 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea?
The InChIKey is OWNMMKXGJIQUNF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22ClFN4O2/c1-2-11-24-21(29)25-13-20(28)27-19(15-8-4-6-10-17(15)23)12-18(26-27)14-7-3-5-9-16(14)22/h3-10,19H,2,11-13H2,1H3,(H2,24,25,29)/t19-/m0/s1.
What are the key properties of 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea?
1-[2-[(3S)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea has a molecular weight of 416.88 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea is sourced from PubChem (CID 93129586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).