N-cyclohexyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide;hydrochloride

C20H33ClN6O2 — CID 120924825

IUPACN-cyclohexyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCN(C(=O)NC3CCCCC3)CC2)cn1
InChIInChI=1S/C20H32N6O2.ClH/c1-24-14-15(11-22-24)17-12-21-13-18(17)19(27)25-7-9-26(10-8-25)20(28)23-16-5-3-2-4-6-16;/h11,14,16-18,21H,2-10,12-13H2,1H3,(H,23,28);1H/t17-,18+;/m1./s1
InChIKeyYICCOBJLYSJVAQ-URBRKQAFSA-N
MW424.98 g/mol
LogP1.33
Rot. Bonds3

About N-cyclohexyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide;hydrochloride

N-cyclohexyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide;hydrochloride (PubChem CID 120924825) has the molecular formula C20H33ClN6O2 and a molecular weight of 424.98 g/mol. Its IUPAC name is N-cyclohexyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-cyclohexyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide;hydrochloride
PubChem CID120924825
Molecular FormulaC20H33ClN6O2
Molecular Weight424.98 g/mol
Exact Mass424.24
IUPAC NameN-cyclohexyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCN(C(=O)NC3CCCCC3)CC2)cn1
InChIInChI=1S/C20H32N6O2.ClH/c1-24-14-15(11-22-24)17-12-21-13-18(17)19(27)25-7-9-26(10-8-25)20(28)23-16-5-3-2-4-6-16;/h11,14,16-18,21H,2-10,12-13H2,1H3,(H,23,28);1H/t17-,18+;/m1./s1
InChIKeyYICCOBJLYSJVAQ-URBRKQAFSA-N
XLogP1.33
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.98
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide
CID 120920170
(3R,4S)-N-cyclobutyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120924751
2-cyclopentyl-N-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetamide;hydrochloride
CID 120932086
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120916885
(4-cyclopropylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120938775
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
CID 120933028
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 120938756
2,2-dimethyl-1-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 120922162
4-fluoro-N-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]benzamide
CID 120922352
[4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120939318
N-ethyl-2-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetamide;dihydrochloride
CID 120938793
(2-methylazepan-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120932631

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide;hydrochloride?
The IUPAC name of N-cyclohexyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide;hydrochloride (CID 120924825) is N-cyclohexyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for N-cyclohexyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide;hydrochloride?
The canonical SMILES for N-cyclohexyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCN(C(=O)NC3CCCCC3)CC2)cn1.
What is the InChIKey of N-cyclohexyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide;hydrochloride?
The InChIKey is YICCOBJLYSJVAQ-URBRKQAFSA-N. The full InChI is InChI=1S/C20H32N6O2.ClH/c1-24-14-15(11-22-24)17-12-21-13-18(17)19(27)25-7-9-26(10-8-25)20(28)23-16-5-3-2-4-6-16;/h11,14,16-18,21H,2-10,12-13H2,1H3,(H,23,28);1H/t17-,18+;/m1./s1.
What are the key properties of N-cyclohexyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide;hydrochloride?
N-cyclohexyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide;hydrochloride has a molecular weight of 424.98 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 120924825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).