1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carbonitrile

C13H11ClF3N7 — CID 67818622

IUPAC1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carbonitrile
SMILESCNc1nc(Nc2cnn(C3(C#N)CC3)c2Cl)ncc1C(F)(F)F
InChIInChI=1S/C13H11ClF3N7/c1-19-10-7(13(15,16)17)4-20-11(23-10)22-8-5-21-24(9(8)14)12(6-18)2-3-12/h4-5H,2-3H2,1H3,(H2,19,20,22,23)
InChIKeyQVMQIGDQNDCVJU-UHFFFAOYSA-N
MW357.73 g/mol
LogP3.14
Rot. Bonds4

About 1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carbonitrile

1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carbonitrile (PubChem CID 67818622) has the molecular formula C13H11ClF3N7 and a molecular weight of 357.73 g/mol. Its IUPAC name is 1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carbonitrile
PubChem CID67818622
Molecular FormulaC13H11ClF3N7
Molecular Weight357.73 g/mol
Exact Mass357.07
IUPAC Name1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carbonitrile
SMILESCNc1nc(Nc2cnn(C3(C#N)CC3)c2Cl)ncc1C(F)(F)F
InChIInChI=1S/C13H11ClF3N7/c1-19-10-7(13(15,16)17)4-20-11(23-10)22-8-5-21-24(9(8)14)12(6-18)2-3-12/h4-5H,2-3H2,1H3,(H2,19,20,22,23)
InChIKeyQVMQIGDQNDCVJU-UHFFFAOYSA-N
XLogP3.14
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.73
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carbonitrile with MolForge

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Related Compounds

4-N-methyl-2-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093313
1-[3-Methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carbonitrile
CID 69093717
1-[5-Chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
CID 69281457
2-N-(5-chloro-1-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281543
2-N-[3-chloro-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72191207
1-[[5-Chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]cyclopropan-1-ol
CID 72190275
2-N-[3-chloro-1-[2-(4-ethyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72190276
2-N-[3-chloro-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72190278
2-N-[3-chloro-1-[2-(1-ethyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72190279
2-N-[5-chloro-1-[2-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72190897
2-N-[3-chloro-1-[2-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72191206
US9932325, Example 9
CID 132244601

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carbonitrile (CID 67818622) is 1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carbonitrile is CNc1nc(Nc2cnn(C3(C#N)CC3)c2Cl)ncc1C(F)(F)F.
What is the InChIKey of 1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carbonitrile?
The InChIKey is QVMQIGDQNDCVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N7/c1-19-10-7(13(15,16)17)4-20-11(23-10)22-8-5-21-24(9(8)14)12(6-18)2-3-12/h4-5H,2-3H2,1H3,(H2,19,20,22,23).
What are the key properties of 1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carbonitrile?
1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carbonitrile has a molecular weight of 357.73 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 67818622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).