(3-amino-4-chloro-1H-pyrazol-5-yl)-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone

C12H18ClN5O2 — CID 91782146

IUPAC(3-amino-4-chloro-1H-pyrazol-5-yl)-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
SMILESNc1n[nH]c(C(=O)N2C[C@H](O)[C@@H](N3CCCC3)C2)c1Cl
InChIInChI=1S/C12H18ClN5O2/c13-9-10(15-16-11(9)14)12(20)18-5-7(8(19)6-18)17-3-1-2-4-17/h7-8,19H,1-6H2,(H3,14,15,16)/t7-,8-/m0/s1
InChIKeyVIXISGKYWNEVHB-YUMQZZPRSA-N
MW299.76 g/mol
LogP-0.07
Rot. Bonds2

About (3-amino-4-chloro-1H-pyrazol-5-yl)-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone

(3-amino-4-chloro-1H-pyrazol-5-yl)-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (PubChem CID 91782146) has the molecular formula C12H18ClN5O2 and a molecular weight of 299.76 g/mol. Its IUPAC name is (3-amino-4-chloro-1H-pyrazol-5-yl)-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-chloro-1H-pyrazol-5-yl)-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
PubChem CID91782146
Molecular FormulaC12H18ClN5O2
Molecular Weight299.76 g/mol
Exact Mass299.11
IUPAC Name(3-amino-4-chloro-1H-pyrazol-5-yl)-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
SMILESNc1n[nH]c(C(=O)N2C[C@H](O)[C@@H](N3CCCC3)C2)c1Cl
InChIInChI=1S/C12H18ClN5O2/c13-9-10(15-16-11(9)14)12(20)18-5-7(8(19)6-18)17-3-1-2-4-17/h7-8,19H,1-6H2,(H3,14,15,16)/t7-,8-/m0/s1
InChIKeyVIXISGKYWNEVHB-YUMQZZPRSA-N
XLogP-0.07
TPSA98.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4-chloro-1H-pyrazol-5-yl)-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (3-amino-4-chloro-1H-pyrazol-5-yl)-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (CID 91782146) is (3-amino-4-chloro-1H-pyrazol-5-yl)-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-amino-4-chloro-1H-pyrazol-5-yl)-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (3-amino-4-chloro-1H-pyrazol-5-yl)-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone is Nc1n[nH]c(C(=O)N2C[C@H](O)[C@@H](N3CCCC3)C2)c1Cl.
What is the InChIKey of (3-amino-4-chloro-1H-pyrazol-5-yl)-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
The InChIKey is VIXISGKYWNEVHB-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H18ClN5O2/c13-9-10(15-16-11(9)14)12(20)18-5-7(8(19)6-18)17-3-1-2-4-17/h7-8,19H,1-6H2,(H3,14,15,16)/t7-,8-/m0/s1.
What are the key properties of (3-amino-4-chloro-1H-pyrazol-5-yl)-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
(3-amino-4-chloro-1H-pyrazol-5-yl)-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone has a molecular weight of 299.76 g/mol, XLogP of -0.07, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-chloro-1H-pyrazol-5-yl)-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 91782146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).