(4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone

C18H30ClN5O2 — CID 72844648

IUPAC(4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
SMILESCN1CCN([C@H]2CCN(C(=O)c3nn(C)cc3Cl)C[C@H]2CCCO)CC1
InChIInChI=1S/C18H30ClN5O2/c1-21-7-9-23(10-8-21)16-5-6-24(12-14(16)4-3-11-25)18(26)17-15(19)13-22(2)20-17/h13-14,16,25H,3-12H2,1-2H3/t14-,16+/m1/s1
InChIKeyCRYYSRXWTGMNNZ-ZBFHGGJFSA-N
MW383.92 g/mol
LogP0.92
Rot. Bonds5

About (4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone

(4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (PubChem CID 72844648) has the molecular formula C18H30ClN5O2 and a molecular weight of 383.92 g/mol. Its IUPAC name is (4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
PubChem CID72844648
Molecular FormulaC18H30ClN5O2
Molecular Weight383.92 g/mol
Exact Mass383.21
IUPAC Name(4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
SMILESCN1CCN([C@H]2CCN(C(=O)c3nn(C)cc3Cl)C[C@H]2CCCO)CC1
InChIInChI=1S/C18H30ClN5O2/c1-21-7-9-23(10-8-21)16-5-6-24(12-14(16)4-3-11-25)18(26)17-15(19)13-22(2)20-17/h13-14,16,25H,3-12H2,1-2H3/t14-,16+/m1/s1
InChIKeyCRYYSRXWTGMNNZ-ZBFHGGJFSA-N
XLogP0.92
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-{(3R*,4S*)-1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol
CID 72941397
3-[(3R*,4S*)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
CID 72840759
3-[(3R*,4S*)-1-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72937581
(3R*,4S*)-1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-3,4-dimethylpiperidin-4-ol
CID 70723069
9-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72871895
4-[(4-chloro-1-ethyl-1H-pyrazol-5-yl)carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
CID 56750005
1'-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine
CID 56864360
1'-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-1,4'-bipiperidin-4-ol
CID 56900876
2-butyl-8-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70716687
3-{1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}-N,N-dimethylpropanamide
CID 70749697
9-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72858804
3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72860858

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The IUPAC name of (4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (CID 72844648) is (4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is CN1CCN([C@H]2CCN(C(=O)c3nn(C)cc3Cl)C[C@H]2CCCO)CC1.
What is the InChIKey of (4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The InChIKey is CRYYSRXWTGMNNZ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H30ClN5O2/c1-21-7-9-23(10-8-21)16-5-6-24(12-14(16)4-3-11-25)18(26)17-15(19)13-22(2)20-17/h13-14,16,25H,3-12H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of (4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
(4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone has a molecular weight of 383.92 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methylpyrazol-3-yl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 72844648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).