[1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylcarbamic acid

C15H22F2N4O2 — CID 146194468

IUPAC[1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylcarbamic acid
SMILESO=C(O)NCc1cnn([C@@H]2CCN(C3CCC(F)(F)CC3)C2)c1
InChIInChI=1S/C15H22F2N4O2/c16-15(17)4-1-12(2-5-15)20-6-3-13(10-20)21-9-11(8-19-21)7-18-14(22)23/h8-9,12-13,18H,1-7,10H2,(H,22,23)/t13-/m1/s1
InChIKeyICUPAJJWHFHBID-CYBMUJFWSA-N
MW328.36 g/mol
LogP2.48
Rot. Bonds4

About [1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylcarbamic acid

[1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylcarbamic acid (PubChem CID 146194468) has the molecular formula C15H22F2N4O2 and a molecular weight of 328.36 g/mol. Its IUPAC name is [1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylcarbamic acid
PubChem CID146194468
Molecular FormulaC15H22F2N4O2
Molecular Weight328.36 g/mol
Exact Mass328.17
IUPAC Name[1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylcarbamic acid
SMILESO=C(O)NCc1cnn([C@@H]2CCN(C3CCC(F)(F)CC3)C2)c1
InChIInChI=1S/C15H22F2N4O2/c16-15(17)4-1-12(2-5-15)20-6-3-13(10-20)21-9-11(8-19-21)7-18-14(22)23/h8-9,12-13,18H,1-7,10H2,(H,22,23)/t13-/m1/s1
InChIKeyICUPAJJWHFHBID-CYBMUJFWSA-N
XLogP2.48
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(7S)-2-[[1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146194904
[1-[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]pyrazol-4-yl]methylcarbamic acid
CID 146194665
1-(1-cyclopentylpyrrolidin-3-yl)-4-methylpyrazole
CID 126947275
(7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146202568
(7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
CID 158840915
2-[1-(1-ethylpyrrolidin-3-yl)pyrazol-4-yl]acetic acid
CID 105480595
benzyl (3R)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 153444626
1-(1-cyclopropylpyrrolidin-3-yl)-N-[(1-ethylpyrazol-4-yl)methyl]methanamine
CID 62127942
4-tert-butyl-1-(4,4-difluorocyclohexyl)pyrazole
CID 146367376
1-benzyl-3-[1-(oxan-4-yl)pyrazol-4-yl]urea
CID 90597826
1-[4-[3-[4-(4,4-difluorocyclohexyl)piperazine-1-carbonyl]-2-methylindol-1-yl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 71165071
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 119150712

Frequently Asked Questions

What is the IUPAC name of [1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylcarbamic acid?
The IUPAC name of [1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylcarbamic acid (CID 146194468) is [1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylcarbamic acid.
What is the SMILES notation for [1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylcarbamic acid?
The canonical SMILES for [1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylcarbamic acid is O=C(O)NCc1cnn([C@@H]2CCN(C3CCC(F)(F)CC3)C2)c1.
What is the InChIKey of [1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylcarbamic acid?
The InChIKey is ICUPAJJWHFHBID-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22F2N4O2/c16-15(17)4-1-12(2-5-15)20-6-3-13(10-20)21-9-11(8-19-21)7-18-14(22)23/h8-9,12-13,18H,1-7,10H2,(H,22,23)/t13-/m1/s1.
What are the key properties of [1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylcarbamic acid?
[1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylcarbamic acid has a molecular weight of 328.36 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylcarbamic acid is sourced from PubChem (CID 146194468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).