1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea

C10H16F2N4O2 — CID 100639853

IUPAC1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea
SMILESCC[C@@H](CO)NC(=O)Nc1ccn(CC(F)F)n1
InChIInChI=1S/C10H16F2N4O2/c1-2-7(6-17)13-10(18)14-9-3-4-16(15-9)5-8(11)12/h3-4,7-8,17H,2,5-6H2,1H3,(H2,13,14,15,18)/t7-/m0/s1
InChIKeyPORLPLMPNIGWAE-ZETCQYMHSA-N
MW262.26 g/mol
LogP1.04
Rot. Bonds6

About 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea

1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea (PubChem CID 100639853) has the molecular formula C10H16F2N4O2 and a molecular weight of 262.26 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea
PubChem CID100639853
Molecular FormulaC10H16F2N4O2
Molecular Weight262.26 g/mol
Exact Mass262.12
IUPAC Name1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea
SMILESCC[C@@H](CO)NC(=O)Nc1ccn(CC(F)F)n1
InChIInChI=1S/C10H16F2N4O2/c1-2-7(6-17)13-10(18)14-9-3-4-16(15-9)5-8(11)12/h3-4,7-8,17H,2,5-6H2,1H3,(H2,13,14,15,18)/t7-/m0/s1
InChIKeyPORLPLMPNIGWAE-ZETCQYMHSA-N
XLogP1.04
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea (CID 100639853) is 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea is CC[C@@H](CO)NC(=O)Nc1ccn(CC(F)F)n1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
The InChIKey is PORLPLMPNIGWAE-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H16F2N4O2/c1-2-7(6-17)13-10(18)14-9-3-4-16(15-9)5-8(11)12/h3-4,7-8,17H,2,5-6H2,1H3,(H2,13,14,15,18)/t7-/m0/s1.
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea has a molecular weight of 262.26 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea is sourced from PubChem (CID 100639853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).